[2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate

C13H18N2O6S — CID 174949637

IUPAC[2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate
SMILESCS(=O)Cc1cc([N+](=O)[O-])ccc1OCC(C)(C)OC(N)=O
InChIInChI=1S/C13H18N2O6S/c1-13(2,21-12(14)16)8-20-11-5-4-10(15(17)18)6-9(11)7-22(3)19/h4-6H,7-8H2,1-3H3,(H2,14,16)
InChIKeyWHQBWMCYVMYTLZ-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.73
Rot. Bonds7

About [2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate

[2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate (PubChem CID 174949637) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is [2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate
PubChem CID174949637
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name[2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate
SMILESCS(=O)Cc1cc([N+](=O)[O-])ccc1OCC(C)(C)OC(N)=O
InChIInChI=1S/C13H18N2O6S/c1-13(2,21-12(14)16)8-20-11-5-4-10(15(17)18)6-9(11)7-22(3)19/h4-6H,7-8H2,1-3H3,(H2,14,16)
InChIKeyWHQBWMCYVMYTLZ-UHFFFAOYSA-N
XLogP1.73
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491769
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920
methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate
CID 171778163
1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 114491767
2-(2-amino-2-methylbutoxy)-5-nitrobenzamide
CID 64574498
[1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 68966884
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
CID 79620877
1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene
CID 161151625
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
[1-[3-ethoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 68966893

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate?
The IUPAC name of [2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate (CID 174949637) is [2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate?
The canonical SMILES for [2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate is CS(=O)Cc1cc([N+](=O)[O-])ccc1OCC(C)(C)OC(N)=O.
What is the InChIKey of [2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate?
The InChIKey is WHQBWMCYVMYTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-13(2,21-12(14)16)8-20-11-5-4-10(15(17)18)6-9(11)7-22(3)19/h4-6H,7-8H2,1-3H3,(H2,14,16).
What are the key properties of [2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate?
[2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate has a molecular weight of 330.36 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate is sourced from PubChem (CID 174949637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).